Gaussian 09 GINC-KIMIK2030 CBGUSER 000295182 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 295.6137999999998 0 1 AuxInfo=1/0/N:14,21,20,19,17,13,12,10,8,11,16,15,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32675.inp" -scrdir="/scratch/" chk=000295182.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 16 17 17 19 19 20 20 21 16 11 18 18 7 7 15 18 28 9 9 10 14 12 11 22 13 13 23 24 25 26 27 16 17 19 20 29 21 30 21 31 32 1.7218 1.3876 1.4144 1.2039 1.2235 1.2217 1.431 1.3915 1.0304 1.4662 1.4154 1.4073 1.483 1.4171 1.3891 1.0964 1.4137 1.3814 1.0992 1.0889 1.0978 1.1066 1.1066 1.412 1.4067 1.3959 1.3954 1.0964 1.3968 1.0921 1.399 1.0917 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 15 15 18 4 4 5 9 9 10 7 7 8 8 8 11 2 2 10 9 9 13 11 11 12 8 8 8 25 25 26 6 6 16 1 1 15 15 15 20 2 2 3 16 16 21 17 17 21 19 19 20 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 18 28 28 5 9 9 10 14 14 8 12 12 11 22 22 10 13 13 13 23 23 12 24 24 25 26 27 26 27 27 16 17 17 15 19 19 20 29 29 3 6 6 21 30 30 21 31 31 20 32 32 123.26 123.8715 118.5344 117.594 123.7243 117.2481 119.0276 118.5292 122.2224 119.2484 122.455 116.8356 120.7094 119.4228 119.6707 120.9065 125.9142 111.3195 122.7663 120.7219 118.7846 120.4934 117.8504 120.0775 122.0721 113.7012 111.585 111.5849 107.5695 107.5704 104.2896 119.0472 122.1038 118.8491 120.745 118.2849 120.9701 119.8937 120.4492 119.6571 124.5703 104.4354 130.9943 119.6172 119.8705 120.5123 120.7976 119.319 119.8835 119.8723 119.9278 120.1999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 18 18 11 11 18 18 28 28 15 15 28 28 4 4 5 5 10 10 14 14 9 9 14 14 9 9 9 10 10 10 7 7 8 8 8 8 22 22 2 2 10 10 9 9 23 23 6 6 17 17 6 6 16 16 1 1 15 15 15 15 29 29 16 16 30 30 17 17 31 31 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 11 11 18 18 15 15 15 15 18 18 18 18 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 13 3 6 16 17 16 17 2 3 2 3 8 12 8 12 7 12 7 12 11 22 11 22 25 26 27 25 26 27 13 23 13 23 2 13 2 13 12 24 12 24 11 24 11 24 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 32 0.0212 -179.9804 -0.0805 179.9077 -179.8438 0.172 0.0549 -179.9292 179.8855 -0.1274 -0.0141 179.973 -179.9935 0.0076 0.0073 -179.9917 -179.9976 0.0013 0.0029 -179.9981 -0.0041 179.9914 179.9954 -0.0092 179.9961 -58.1194 58.1105 -0.0033 121.8812 -121.8889 -179.9998 -0.0003 0.0012 -179.9993 -179.9971 0.0046 0.0075 -179.9908 179.9994 -0.0013 -0.0021 179.9972 -0.0008 179.9999 179.9996 0.0004 0.021 -179.9794 -179.9944 0.0052 179.9821 -0.0189 -0.0021 179.997 179.9951 -0.0032 -0.0045 179.9972 -0.0017 179.9989 179.9992 -0.0002 0.0007 -179.9992 179.9989 -0.0009 0.0025 -179.9977 -179.9982 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 165 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59813 LenC2= 9272 LenP2D= 29510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.19D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00721 0.00945 0.01282 0.01497 0.01535 0.01542 0.01581 0.01758 0.01800 0.01824 0.01893 0.01983 0.02017 0.02023 0.02037 0.02073 0.02088 0.02104 0.02109 0.02115 0.02124 0.02131 0.02137 0.02139 0.02189 0.05482 0.07331 0.07360 0.09694 0.14403 0.15231 0.15993 0.16000 0.16000 0.16001 0.16002 0.16008 0.16011 0.16035 0.16075 0.16940 0.21304 0.22055 0.22641 0.23069 0.23177 0.23743 0.24696 0.24895 0.24966 0.25000 0.25001 0.25167 0.25516 0.27835 0.32733 0.32958 0.33100 0.33772 0.33882 0.33906 0.34069 0.34337 0.34583 0.34622 0.34900 0.34971 0.36190 0.36494 0.39091 0.40077 0.41191 0.41406 0.41558 0.42659 0.42823 0.43617 0.44226 0.45532 0.45792 0.46221 0.46576 0.46773 0.47935 0.50436 0.55241 0.63628 0.77459 0.94284 1.01809 RFO step: Lambda=-1.48880117D-07. 1 2 0.00061447 0.00000025 0.00000017 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.46976 2.67281 2.70233 2.36249 2.44678 2.44409 2.67600 2.60557 1.93817 2.80012 2.69870 2.68331 2.86509 2.68080 2.66935 2.06019 2.67527 2.64251 2.06423 2.06531 2.08334 2.08529 2.08549 2.68606 2.68612 2.65086 2.66418 2.06320 2.67215 2.06658 2.67023 2.06887 2.06778 2.17656 2.21963 2.03677 2.02678 2.14454 2.05854 2.08011 2.04321 2.18792 2.05206 2.13660 2.02161 2.12497 2.11027 2.08228 2.09063 2.19364 1.97462 2.11492 2.09895 2.06773 2.11651 2.07404 2.08682 2.12232 1.91922 1.94741 1.94741 1.90376 1.90350 1.84042 2.07080 2.15656 2.05583 2.07590 2.07014 2.13714 2.09650 2.07344 2.11324 2.19878 1.84114 2.24326 2.07755 2.09218 2.11345 2.11268 2.07667 2.09384 2.08666 2.08849 2.10803 -0.00809 3.13340 0.00364 -3.13818 -3.13948 0.00171 0.00011 3.14131 3.13987 -0.00196 0.00027 -3.14156 3.13526 -0.00594 -0.00662 3.13536 -3.14106 0.00012 -0.00050 3.14068 -0.00021 3.14053 -3.14085 -0.00011 -3.13564 -1.02079 1.03302 0.00491 2.11977 -2.10961 3.14151 0.00029 0.00031 -3.14092 3.14136 -0.00013 0.00062 -3.14086 -3.14094 -0.00024 0.00056 3.14126 -0.00064 -3.14132 3.14058 -0.00010 0.00053 3.14100 -3.14069 -0.00022 -3.14091 0.00068 0.00029 -3.14131 3.14061 -0.00055 0.00013 -3.14102 -0.00028 3.14142 3.14132 -0.00017 -0.00012 3.14158 3.14104 -0.00046 0.00019 -3.14150 -3.14151 -0.00002 -0.00002 -0.00006 -0.00004 0.00005 0.00003 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0.00000 0.00001 -0.00004 -0.00004 -0.00037 0.00021 -0.00032 0.00026 0.00036 0.00037 0.00041 0.00042 0.00002 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00025 -0.00029 -0.00025 -0.00023 -0.00026 -0.00023 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00016 0.00006 0.00005 0.00003 0.00004 0.00014 -0.00002 0.00019 0.00005 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00001 0.00003 0.00001 0.00002 0.00008 -0.00001 0.00005 0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00000 -0.00009 0.00018 -0.00003 -0.00016 0.00004 -0.00005 0.00001 0.00000 0.00008 -0.00007 0.00018 -0.00010 -0.00008 0.00004 -0.00012 0.00009 -0.00013 0.00015 -0.00002 0.00009 -0.00001 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0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00027 0.00016 -0.00003 -0.00013 0.00002 -0.00012 0.00010 -0.00007 0.00014 -0.00006 0.00016 -0.00021 0.00005 0.00002 -0.00004 0.00002 -0.00017 0.00014 0.00003 0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00009 0.00008 0.00001 0.00003 0.00003 -0.00006 0.00002 0.00000 -0.00001 -0.00012 0.00006 0.00006 0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00030 -0.00027 -0.00017 0.00045 -0.00001 0.00001 -0.00004 -0.00002 -0.00035 0.00029 -0.00032 0.00033 -0.00076 -0.00076 -0.00076 -0.00076 0.00000 0.00001 -0.00005 -0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00046 0.00045 0.00049 0.00041 0.00040 0.00044 0.00003 0.00002 0.00002 0.00002 0.00006 0.00002 0.00007 0.00004 -0.00003 -0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 3.46974 2.67276 2.70228 2.36254 2.44683 2.44413 2.67605 2.60564 1.93818 2.80028 2.69872 2.68331 2.86511 2.68075 2.66932 2.06022 2.67524 2.64250 2.06425 2.06531 2.08335 2.08527 2.08548 2.68609 2.68610 2.65086 2.66418 2.06319 2.67211 2.06659 2.67021 2.06886 2.06777 2.17630 2.21979 2.03674 2.02666 2.14456 2.05842 2.08021 2.04314 2.18805 2.05199 2.13676 2.02140 2.12502 2.11030 2.08224 2.09065 2.19347 1.97476 2.11495 2.09896 2.06774 2.11649 2.07400 2.08684 2.12234 1.91921 1.94744 1.94739 1.90375 1.90348 1.84045 2.07070 2.15664 2.05585 2.07592 2.07018 2.13708 2.09652 2.07344 2.11323 2.19866 1.84120 2.24332 2.07761 2.09213 2.11345 2.11267 2.07667 2.09385 2.08665 2.08850 2.10804 -0.00839 3.13313 0.00347 -3.13772 -3.13949 0.00172 0.00007 3.14129 3.13952 -0.00166 -0.00005 -3.14123 3.13450 -0.00670 -0.00738 3.13460 -3.14106 0.00013 -0.00055 3.14064 -0.00023 3.14049 -3.14083 -0.00011 -3.13518 -1.02033 1.03351 0.00532 2.12017 -2.10917 3.14154 0.00031 0.00033 -3.14090 3.14142 -0.00011 0.00070 -3.14083 -3.14097 -0.00027 0.00056 3.14126 -0.00066 -3.14135 3.14056 -0.00013 0.00054 3.14102 -3.14070 -0.00022 -3.14093 0.00066 0.00029 -3.14131 3.14062 -0.00054 0.00013 -3.14103 -0.00028 3.14142 3.14132 -0.00016 -0.00011 3.14158 3.14104 -0.00045 0.00019 -3.14150 -3.14151 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000024 0.002558 0.000615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.537040e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 16 17 17 19 19 20 20 21 16 11 18 18 7 7 15 18 28 9 9 10 14 12 11 22 13 13 23 24 25 26 27 16 17 19 20 29 21 30 21 31 32 1.8361 1.4144 1.43 1.2502 1.2948 1.2934 1.4161 1.3788 1.0256 1.4818 1.4281 1.4199 1.5161 1.4186 1.4126 1.0902 1.4157 1.3984 1.0923 1.0929 1.1025 1.1035 1.1036 1.4214 1.4214 1.4028 1.4098 1.0918 1.414 1.0936 1.413 1.0948 1.0942 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 15 15 18 4 4 5 9 9 10 7 7 8 8 8 11 2 2 10 9 9 13 11 11 12 8 8 8 25 25 26 6 6 16 1 1 15 15 15 20 2 2 3 16 16 21 17 17 21 19 19 20 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 18 28 28 5 9 9 10 14 14 8 12 12 11 22 22 10 13 13 13 23 23 12 24 24 25 26 27 26 27 27 16 17 17 15 19 19 20 29 29 3 6 6 21 30 30 21 31 31 20 32 32 124.7079 127.1754 116.6984 116.1261 122.8729 117.9455 119.1816 117.0675 125.3583 117.5742 122.4181 115.8298 121.7521 120.9098 119.3061 119.784 125.6866 113.1374 121.176 120.2609 118.472 121.267 118.8336 119.5661 121.6002 109.9634 111.5785 111.5782 109.0774 109.0626 105.4486 118.6478 123.5615 117.7906 118.9401 118.6105 122.4494 120.1208 118.7993 121.0799 125.981 105.4896 128.5294 119.0349 119.8733 121.0918 121.0476 118.9844 119.9681 119.5568 119.6619 120.7813 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 18 18 11 11 18 18 28 28 15 15 28 28 4 4 5 5 10 10 14 14 9 9 14 14 9 9 9 10 10 10 7 7 8 8 8 8 22 22 2 2 10 10 9 9 23 23 6 6 17 17 6 6 16 16 1 1 15 15 15 15 29 29 16 16 30 30 17 17 31 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 11 11 18 18 15 15 15 15 18 18 18 18 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 13 3 6 16 17 16 17 2 3 2 3 8 12 8 12 7 12 7 12 11 22 11 22 25 26 27 25 26 27 13 23 13 23 2 13 2 13 12 24 12 24 11 24 11 24 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 -0.4637 179.5307 0.2088 -179.8042 -179.8792 0.0981 0.0063 179.9836 179.9014 -0.112 0.0153 -179.9981 179.6372 -0.3405 -0.3795 179.6428 -179.9694 0.007 -0.0286 179.9478 -0.0118 179.9392 -179.9574 -0.0064 -179.659 -58.4869 59.1878 0.2815 121.4537 -120.8717 179.9953 0.0164 0.0175 -179.9614 179.9865 -0.0075 0.0357 -179.9582 -179.9628 -0.014 0.0318 179.9807 -0.0364 -179.9842 179.9419 -0.0058 0.0304 179.9661 -179.9482 -0.0125 -179.961 0.0387 0.0165 -179.9838 179.9436 -0.0314 0.0077 -179.9673 -0.0162 179.99 179.9841 -0.0098 -0.0066 179.999 179.9681 -0.0263 0.011 -179.9947 -179.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.6137999999998 AuxInfo=1/0/N:14,21,20,19,17,13,12,10,8,11,16,15,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.784841 0.000000 5.322550 2.320000 0.000000 10.722705 6.190280 7.463419 0.000000 11.132766 6.358756 6.954964 2.156148 0.000000 2.995753 2.217656 2.362945 8.406270 8.452375 0.000000 10.311226 5.607322 6.573894 1.223468 1.221656 7.783744 0.000000 8.497647 3.728076 4.142082 3.601301 2.821400 5.698260 2.525999 0.000000 8.875050 4.146333 5.178887 2.299844 2.319596 6.317590 1.466215 1.415441 0.000000 7.169013 2.473174 2.782970 4.725801 4.222699 4.313020 3.792249 1.407318 2.426269 0.000000 6.161753 1.387649 2.863561 4.877778 4.973530 3.556909 4.230645 2.414730 2.765953 1.389120 0.000000 8.050996 3.590568 5.210851 2.671968 3.567176 5.803173 2.456428 2.461801 1.417133 2.811350 2.394022 0.000000 6.669808 2.313137 4.243491 4.053329 4.744305 4.490042 3.739488 2.845827 2.432399 2.460472 1.413712 1.381362 0.000000 9.633382 4.966000 4.790094 4.213370 2.631002 6.715056 2.993045 1.482968 2.537937 2.493822 3.766901 3.834028 4.328669 0.000000 2.728393 3.605929 2.991868 9.764079 9.664752 1.431015 9.078593 6.861254 7.615995 5.454312 4.888291 7.195265 5.904122 7.718988 0.000000 1.721849 4.641201 4.388688 10.825486 10.897152 2.450203 10.231565 8.125476 8.765702 6.727498 6.001911 8.192021 6.842801 9.062754 1.411960 0.000000 4.022555 4.317766 2.869884 10.220543 9.823335 2.483162 9.399597 7.006622 7.972444 5.628164 5.402032 7.791497 6.610899 7.616129 1.406663 2.426723 0.000000 4.374976 1.414401 1.203926 7.330279 7.176360 1.391479 6.598169 4.381842 5.140187 2.978740 2.465549 4.843443 3.662861 5.334771 2.490697 3.751634 2.954334 0.000000 2.681660 5.954881 5.360474 12.144388 12.107239 3.738128 11.501327 9.304734 10.036039 7.897712 7.287075 9.532288 8.197641 10.134800 2.443519 1.395934 2.809236 4.931229 0.000000 4.505083 5.700300 4.203113 11.606296 11.149679 3.749727 10.766206 8.343588 9.348819 6.982170 6.797125 9.186892 8.000602 8.864242 2.425360 2.783525 1.395395 4.348503 2.419736 0.000000 3.984809 6.398859 5.284248 12.500466 12.221503 4.243360 11.743100 9.400415 10.296098 8.007099 7.628692 9.976375 8.707076 10.045654 2.812838 2.413930 2.429716 5.170303 1.396833 1.399038 0.000000 7.087585 2.772276 2.098805 5.710627 4.920484 4.109236 4.689659 2.170292 3.423377 1.096380 2.167083 3.907658 3.452364 2.696301 5.030168 6.390437 4.951315 2.718134 7.439137 6.243994 7.375647 0.000000 8.647928 4.470449 6.256868 2.314908 3.849051 6.641690 2.631020 3.446555 2.171776 3.910250 3.403692 1.099192 2.158091 4.707734 8.060125 8.962141 8.752234 5.798295 10.330304 10.145154 10.864870 5.006615 0.000000 6.143764 2.488720 4.724815 4.721673 5.704817 4.405543 4.621703 3.934235 3.432895 3.435734 2.174199 2.165896 1.088861 5.416854 5.834066 6.578779 6.740843 3.901090 7.967863 8.096827 8.640283 4.335674 2.517425 0.000000 9.439766 4.998183 4.308473 5.297193 3.701790 6.456729 4.081251 2.170972 3.468206 2.621331 4.007397 4.632724 4.865254 1.097787 7.298620 8.686060 7.013294 5.067394 9.655553 8.183181 9.431848 2.352663 5.596650 5.926724 0.000000 10.324632 5.657523 5.537781 4.134708 2.374264 7.434061 2.958375 2.152000 2.861119 3.247389 4.433022 4.199856 4.851375 1.106576 8.442563 9.777358 8.336073 6.068728 10.848978 9.570126 10.755225 3.486537 4.951938 5.923290 1.778495 0.000000 10.324666 5.657516 5.538012 4.134564 2.374303 7.433499 2.958295 2.151995 2.861059 3.247429 4.433012 4.199798 4.851335 1.106572 8.442351 9.777361 8.335859 6.068627 10.849129 9.570121 10.755375 3.486682 4.951868 5.923248 1.778502 1.747423 0.000000 2.517571 2.267793 3.222899 8.314015 8.622023 1.030413 7.830580 5.982787 6.382017 4.670164 3.648626 5.650491 4.277911 7.151175 2.125627 2.629456 3.395562 2.079963 4.021537 4.549662 4.804158 4.691621 6.360640 3.949973 7.034676 7.845644 7.844876 0.000000 4.905217 4.061738 2.139909 9.603326 9.024841 2.735868 8.701956 6.237188 7.317342 4.910234 4.927926 7.310778 6.246514 6.706069 2.178058 3.427702 1.096395 2.648569 3.905536 2.159450 3.418597 4.106440 8.330413 6.549596 6.031169 7.422849 7.422434 3.756703 0.000000 2.813918 6.797052 6.398228 12.975146 13.046982 4.607905 12.390193 10.263662 10.924309 8.860614 8.160465 10.331992 8.972644 11.148883 3.430038 2.158632 3.901276 5.882101 1.092058 3.413527 2.166269 8.458307 11.071033 8.641082 10.703756 11.859214 11.859463 4.710541 4.997592 0.000000 5.596712 6.404368 4.611752 12.074676 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22405 0.97447 1.00956 1.08715 0.92989 1.80296 1.79512 1.79095 0.22681 0.22776 0.22792 0.93102 0.82850 0.77741 0.93892 0.79009 0.69633 1.13225 0.85941 0.94214 0.88348 1.00548 1.23491 1.22807 0.18416 0.43032 0.41570 1.13243 0.85924 0.97169 0.83509 1.28840 1.07064 1.06663 0.40739 0.31860 0.27128 1.13259 0.85895 0.98010 0.90790 1.26938 1.03315 1.05102 0.37352 0.30305 0.28713 1.13258 0.85894 0.98002 0.91130 1.28687 1.04944 1.02039 0.38089 0.30780 0.25907 1.15909 0.83118 0.81908 0.74914 0.95199 1.10963 1.06712 0.12323 0.36516 0.29762 1.15949 0.83052 0.89995 0.56060 1.03260 0.97930 0.97505 0.19336 0.19519 0.13624 1.17440 0.81383 0.76386 0.36637 0.92710 0.80590 0.85078 -0.13301 0.03161 -0.04753 1.17430 0.81388 0.75677 0.41591 0.78026 0.90309 0.91949 -0.00590 0.08529 0.00440 1.17428 0.81397 0.74615 0.57524 0.92761 0.85119 0.87968 0.04811 0.24364 0.23590 1.17444 0.81392 0.78175 0.28388 0.75110 0.87987 0.91556 -0.06225 0.07206 0.00658 1.17437 0.81402 0.75566 0.55079 0.94472 0.81805 0.85904 0.09237 0.17981 0.14998 1.17431 0.81406 0.74871 0.56361 0.92681 0.84160 0.87714 0.07432 0.20434 0.19196 1.17415 0.81427 0.72492 0.72333 0.94606 0.91151 0.89452 0.21262 0.21209 0.18798 1.17434 0.81403 0.76418 0.25533 0.82075 0.86980 0.89762 -0.15181 0.02873 -0.08028 1.17429 0.81390 0.73988 0.69671 0.96191 0.83936 0.81833 0.15592 0.14765 0.07333 1.17431 0.81408 0.75191 0.54025 0.96410 0.82273 0.85604 0.08024 0.16548 0.14024 1.17442 0.81425 0.79847 0.13368 0.84260 0.82195 0.83837 0.11329 0.11520 0.09871 1.17436 0.81407 0.75472 0.50157 0.91755 0.83552 0.87526 0.05670 0.15129 0.12522 1.17438 0.81410 0.75507 0.52957 0.91719 0.83071 0.87394 -0.03993 0.20400 0.17918 1.17437 0.81415 0.75543 0.51547 0.94496 0.82430 0.85621 0.12525 0.14545 0.08102 0.50182 0.18339 0.50455 0.20880 0.51202 0.21691 0.51443 0.25914 0.50257 0.24352 0.50258 0.24354 0.47686 0.17923 0.50440 0.19455 0.51284 0.23131 0.51647 0.24578 0.51704 0.24265 6.3104 -0.4113 -0.1181 6.3249 -150.1815 -126.1240 -123.8395 1.1502 0.8181 -4.9124 -16.7999 7.2576 9.5422 1.1502 0.8181 -4.9124 361.7312 -41.9693 49.2539 -33.0197 -72.7651 39.6979 -32.7625 -14.0694 18.4347 -15.8220 -13937.1020 -738.1686 -1053.8648 307.6749 360.1778 252.0078 328.2755 331.4351 313.9139 -2267.5616 -2304.1513 -267.6185 69.8260 133.1986 49.8919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.6137999999998 AuxInfo=1/0/N:14,21,20,19,17,13,12,10,8,11,16,15,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697762 0.000000 5.363735 2.389259 0.000000 10.671312 6.307960 7.665469 0.000000 11.158232 6.488599 7.133723 2.273127 0.000000 3.010891 2.235885 2.368871 8.542380 8.593699 0.000000 10.254993 5.680747 6.716839 1.294782 1.293354 7.873817 0.000000 8.489335 3.795586 4.265687 3.696670 2.878986 5.777813 2.550274 0.000000 8.814731 4.205278 5.304033 2.381233 2.395249 6.392242 1.481761 1.428090 0.000000 7.157434 2.515313 2.902602 4.809318 4.292094 4.375375 3.815142 1.419944 2.429228 0.000000 6.087584 1.414392 2.973698 4.967573 5.078519 3.603603 4.275285 2.464190 2.796036 1.412559 0.000000 7.966564 3.657764 5.345019 2.709906 3.639317 5.889607 2.457603 2.486798 1.418616 2.821359 2.422606 0.000000 6.569783 2.361837 4.358790 4.107895 4.830469 4.560375 3.758491 2.874835 2.442793 2.463719 1.415690 1.398358 0.000000 9.639682 5.026850 4.865760 4.391504 2.738784 6.769858 3.099859 1.516141 2.616116 2.511574 3.826228 3.909208 4.389150 0.000000 2.813808 3.623184 3.016985 9.908057 9.825820 1.416081 9.183018 6.965344 7.703410 5.545607 4.944742 7.280407 5.967764 7.801915 0.000000 1.836120 4.631081 4.419339 10.924608 11.033799 2.440422 10.302424 8.209088 8.822109 6.798775 6.027305 8.238682 6.867947 9.136702 1.421402 0.000000 4.128048 4.406870 2.949584 10.465416 10.077322 2.500261 9.601041 7.202467 8.152131 5.812079 5.544401 7.961488 6.753052 7.783732 1.421432 2.434104 0.000000 4.355282 1.430011 1.250176 7.475638 7.323617 1.378806 6.694969 4.470069 5.219974 3.052793 2.519671 4.928107 3.727336 5.399459 2.503201 3.754028 3.036263 0.000000 2.793892 5.972995 5.431390 12.279838 12.292615 3.745296 11.614826 9.438110 10.133092 8.018886 7.348563 9.607245 8.246884 10.264364 2.475445 1.402773 2.837754 4.970006 0.000000 4.627988 5.795386 4.307163 11.873031 11.439585 3.773042 10.995993 8.572621 9.553224 7.195662 6.953730 9.369545 8.149731 9.075456 2.453438 2.791892 1.409825 4.442332 2.442824 0.000000 4.113796 6.466417 5.384464 12.718148 12.479345 4.266694 11.932753 9.600367 10.463490 8.192134 7.751486 10.118449 8.817900 10.236875 2.851964 2.427491 2.457461 5.248381 1.414040 1.413024 0.000000 7.104809 2.786561 2.197328 5.795341 4.983117 4.151496 4.712536 2.172611 3.422951 1.090206 2.171125 3.911430 3.445903 2.684351 5.120794 6.470400 5.141060 2.772867 7.580267 6.474508 7.581659 0.000000 8.546551 4.536721 6.386818 2.307066 3.902034 6.731100 2.611815 3.459725 2.164066 3.913174 3.426062 1.092344 2.175830 4.777711 8.141324 9.001932 8.914159 5.879901 10.391332 10.315555 10.992363 5.003350 0.000000 6.016912 2.535013 4.838574 4.757223 5.790830 4.482969 4.636946 3.967490 3.444317 3.446399 2.173829 2.179789 1.092915 5.481116 5.891935 6.591854 6.868585 3.963164 7.993439 8.222484 8.724850 4.336720 2.537992 0.000000 9.364453 4.949456 4.272381 5.457423 3.830489 6.398992 4.174023 2.157650 3.498089 2.559520 3.971698 4.642775 4.839459 1.102458 7.282078 8.665863 7.089884 5.023272 9.701428 8.316534 9.545291 2.260128 5.608460 5.901082 0.000000 10.325371 5.720420 5.601462 4.338608 2.499873 7.484579 3.090887 2.178754 2.951907 3.261548 4.494523 4.288888 4.921969 1.103485 8.516539 9.843554 8.489532 6.127824 10.968439 9.766450 10.933625 3.468367 5.041442 5.998890 1.796758 0.000000 10.322940 5.716924 5.599757 4.350039 2.505345 7.481794 3.099350 2.178834 2.956189 3.258185 4.492284 4.292076 4.922308 1.103595 8.514659 9.841731 8.488536 6.125234 10.967323 9.766189 10.933207 3.462916 5.046323 5.999331 1.796682 1.756241 0.000000 2.452942 2.259099 3.226996 8.422194 8.744418 1.025635 7.897491 6.040225 6.434658 4.704976 3.665956 5.717314 4.328577 7.193088 2.088613 2.579686 3.391633 2.049017 3.980692 4.541987 4.786157 4.704873 6.435661 4.012822 6.961828 7.887783 7.884522 0.000000 4.983262 4.168971 2.225519 9.888322 9.308611 2.739366 8.938541 6.462242 7.529503 5.123462 5.098297 7.511479 6.415497 6.897317 2.169733 3.422779 1.091797 2.739082 3.929523 2.183769 3.450482 4.327199 8.522429 6.701746 6.134056 7.597459 7.596492 3.749891 0.000000 2.903560 6.787201 6.460155 13.062702 13.198987 4.606329 12.464235 10.368277 10.984823 8.954601 8.189084 10.365581 8.982399 11.257284 3.457983 2.166074 3.931199 5.903492 1.093587 3.442365 2.189195 8.578084 11.087287 8.623057 10.732101 11.958199 11.957107 4.656151 5.022916 0.000000 5.722778 6.522240 4.729333 12.391830 11.770505 4.658817 11.437660 8.945689 10.033332 7.623523 7.565953 9.987161 8.839236 9.276798 3.438826 3.886673 2.163800 5.113778 3.436210 1.094796 2.177314 6.790365 10.977313 9.014230 8.424981 9.945553 9.945908 5.507530 2.504056 4.352156 0.000000 4.968341 7.559142 6.399323 13.801163 13.519547 5.360746 12.999911 10.641723 11.534753 9.240627 8.836315 11.209367 9.911753 11.224261 3.946184 3.419235 3.450255 6.327090 2.174457 2.185519 1.094221 8.591060 12.086386 9.814508 10.491148 11.913075 11.913065 5.859700 4.358314 2.520331 2.519889 0.000000 0.8122697 0.0959505 0.0858594 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 224 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59813 LenC2= 9207 LenP2D= 29190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.42D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 223 223 223 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1408.66676527247 -1408.54857222481 0.118193047657 -1409.04934386167 -0.500771636856 -1409.00795649586 0.041387365807 -1409.13349073977 -0.125534243909 -1409.19699958580 -0.063508846028 -1409.19689611512 0.000103470674 -1409.19662976563 0.000266349487 -1409.19931496245 -0.002685196818 -1409.19932644105 -0.000011478596 -1409.19938205008 -0.000055609032 -1409.19938209074 -0.000000040656 -1409.19938238161 -0.000000290876 -1409.19938238945 -0.000000007837 -1409.19938250824 -0.000000118789 -1409.19938251605 -0.000000007813 -1409.19938251667 -0.000000000614 -1409.19938251663 0.000000000031 -1409.19938251668 -0.000000000043 -1409.19938252 19 1.404848066737e+03 -6.591640936599e+03 2.136670923818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48269856e+00 -1.61813488e-01 -4.64654501e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007307334 0.031012977 -0.038246153 0.009908434 0.004797971 -0.007051724 -0.003585097 -0.041670511 0.052852576 -0.045583410 0.055113480 -0.064720481 -0.044956955 -0.050998178 0.068613547 0.006405061 -0.007032909 0.008313188 0.067170502 0.000464841 -0.007282767 -0.005233191 0.001750686 -0.001638626 0.018497111 0.003338819 -0.006048706 -0.000753163 -0.009764413 0.012363191 0.001726784 0.010515534 -0.013423638 -0.018113590 0.006345595 -0.006174356 0.002854663 -0.002296039 0.002564450 -0.010768296 -0.013033784 0.017522715 -0.016120081 0.006582306 -0.006703219 0.004269527 -0.021575522 0.026643814 -0.008637760 -0.006691969 0.009246679 0.017288796 0.042960962 -0.055887407 0.007066632 0.001989625 -0.003181449 0.002206781 -0.006135833 0.007515382 0.010395560 -0.004197353 0.004241040 -0.004268361 0.002976070 -0.003311953 0.001391647 -0.002643310 0.003188808 0.001809625 0.000803175 -0.001178890 0.006502247 0.000315710 -0.001087039 0.000894053 -0.001214997 -0.000688953 0.001068609 0.000782022 0.001002452 -0.000471234 -0.003957426 0.005021319 0.002305959 0.002486545 -0.003392412 0.000651661 0.000968020 -0.001242619 -0.000074087 -0.001315340 0.001673254 0.003458907 -0.000676753 0.000497978 0.068613547 0.020425690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1409.22632721774 -1409.22634763379 -0.000020416052 -1409.22634706169 0.000000572098 -1409.22634772531 -0.000000663616 -1409.22634775793 -0.000000032618 -1409.22634778238 -0.000000024454 -1409.22634778576 -0.000000003381 -1409.22634778595 -0.000000000189 -1409.22634778595 0.000000000000 -1409.22634778598 -0.000000000023 -1409.22634779 10 1.403575655626e+03 -6.540012867674e+03 2.111678300377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732864 -18.847294 -18.795126 -18.793693 -18.788817 -14.207660 -14.078277 -10.089650 -10.007821 -9.993063 -9.990536 -9.976565 -9.960048 -9.941248 -9.940503 -9.937785 -9.932389 -9.931848 -9.931847 -9.931014 -9.902979 -9.211790 -7.037297 -7.024027 -7.023542 -1.104287 -1.051066 -0.978528 -0.947370 -0.910798 -0.829201 -0.821069 -0.783554 -0.751330 -0.730161 -0.714612 -0.693225 -0.666008 -0.648302 -0.614249 -0.587044 -0.576689 -0.561658 -0.542808 -0.523600 -0.508405 -0.488541 -0.469726 -0.465423 -0.459147 -0.451225 -0.441124 -0.431507 -0.423110 -0.419027 -0.416871 -0.404168 -0.400215 -0.394198 -0.389320 -0.381481 -0.365106 -0.360582 -0.355071 -0.342496 -0.340771 -0.333885 -0.320321 -0.312424 -0.304710 -0.301279 -0.263701 -0.263519 -0.253669 -0.251923 -0.248015 -0.244321 -0.231506 -0.223599 -0.133783 -0.078735 -0.066206 -0.064900 -0.046804 -0.045971 -0.021145 0.029944 0.056608 0.062723 0.074753 0.078931 0.094286 0.097367 0.100495 0.115550 0.120372 0.123804 0.132672 0.142878 0.145844 0.150779 0.154358 0.170466 0.170771 0.181554 0.184937 0.188892 0.199872 0.215133 0.218431 0.225739 0.233920 0.238564 0.239866 0.250021 0.258009 0.261814 0.271495 0.272477 0.288038 0.293793 0.304569 0.313313 0.315473 0.325569 0.328599 0.334918 0.338754 0.341592 0.349246 0.352189 0.353367 0.355424 0.357843 0.371011 0.374895 0.381328 0.382262 0.383400 0.387592 0.398502 0.402247 0.411165 0.425329 0.431347 0.442263 0.463161 0.474299 0.476212 0.479885 0.493512 0.510263 0.513444 0.528069 0.548977 0.556488 0.557540 0.572877 0.579174 0.586706 0.593033 0.595773 0.609727 0.626963 0.648748 0.662735 0.665581 0.668491 0.678840 0.700719 0.712686 0.716991 0.718471 0.744067 0.746883 0.773118 0.786379 0.796120 0.827192 0.854624 0.870138 0.875543 0.890463 0.904431 0.906337 0.912110 0.915732 0.924940 0.949854 0.965230 0.994612 0.998301 1.014413 1.040862 1.076956 1.089132 1.101332 1.124341 1.138564 1.157058 1.168080 1.203132 1.226963 1.245260 1.267411 1.312617 1.361723 1.386303 1.409372 1.430864 1.501723 1.577183 1.689966 1.711825 1.751606 5.849507 5.885003 5.901956 8.820211 22.232724 22.272813 22.361231 22.509113 22.513146 22.549197 22.552575 22.617955 22.623979 22.629837 22.642049 22.689743 22.744847 22.757070 31.349331 31.465896 41.457749 41.489840 41.506612 41.560162 217.724797 137.016864 29.115126 29.116653 29.116805 29.116898 22.047008 22.044069 15.959097 15.956929 15.956460 15.955410 15.954187 15.955837 15.953967 15.954948 15.953888 15.955938 15.954411 15.954325 15.954530 15.955433 21.398274 20.479681 20.496784 20.498101 2.490496 2.447022 2.756832 2.815926 2.040582 1.948261 1.763742 2.179273 1.851903 1.619350 1.774521 1.967406 1.921594 1.584746 1.758920 1.735523 1.536728 1.783876 1.743445 1.587080 1.519268 2.186445 1.587786 1.669977 1.665414 1.479459 1.838435 2.251429 1.845715 1.424938 1.579962 1.572686 1.465652 1.197713 1.613847 1.105420 1.819886 1.327099 1.485401 1.499478 1.576841 1.636836 1.609587 1.840754 1.633268 2.359781 2.478904 2.434842 1.261020 2.376223 1.439241 1.617296 2.593492 1.664884 2.473362 1.909329 1.437872 1.484271 1.854345 2.693181 2.191204 2.779054 2.365665 1.991561 1.881349 1.865112 2.195458 1.668726 1.448326 1.248580 1.449728 1.315360 1.467494 1.544626 1.642696 1.967607 1.566424 0.936998 2.094984 1.820736 2.319557 1.294105 1.659296 1.691954 1.214553 1.788244 1.703780 1.355956 1.630527 1.729702 1.286447 1.727248 1.334208 1.286098 1.496165 1.810555 1.835186 1.369609 1.403401 1.845134 1.930873 1.672149 1.455767 2.191119 2.171731 1.922413 1.385604 2.067138 1.779549 1.519247 1.865930 1.835439 1.555988 2.078369 2.220566 1.533217 2.438623 2.233106 2.274574 1.987583 1.537889 2.379086 1.626728 2.666708 1.570711 2.458397 2.180842 2.843257 2.326526 2.136946 1.985208 2.762606 2.314011 2.262149 2.658268 2.944760 2.916302 2.269904 2.152878 2.430105 3.112485 3.041821 2.741195 2.681092 2.477596 2.734528 2.700291 2.435948 2.387601 2.336902 2.361926 2.692678 2.864392 2.635345 2.624924 2.789889 2.877273 2.660077 2.866240 2.770806 2.792883 2.643658 2.818026 2.834369 2.899705 2.903150 2.921384 3.046362 2.934261 2.896359 2.539317 2.946958 2.691952 2.942174 3.070301 2.981295 2.785913 2.967478 3.200175 2.855055 3.005242 3.463384 3.530016 3.280785 3.268453 3.278724 4.827112 5.007299 5.308770 5.349051 16.517033 16.580541 16.514424 34.875666 57.409512 57.408387 57.394739 57.409220 57.409241 57.406394 57.404802 57.393384 57.399825 57.393907 57.397226 57.396340 57.382133 57.384566 80.066654 80.072508 105.851207 105.847023 105.842905 105.838585 561.969696 1.403575655626D+03 PT2838.100S 2018-04-16T17:20:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.002704 -0.315919 -0.221377 -0.196785 -0.187312 -0.473248 0.037711 0.446681 0.152509 -0.495777 0.383092 -0.338796 -0.416855 -0.801435 0.607307 -0.421286 -0.309382 0.249056 -0.206256 -0.238210 -0.236604 0.314787 0.286652 0.271068 0.226423 0.253900 0.253888 0.343908 0.301047 0.255850 0.237756 0.240311 0.00000 -14.20766 -14.07828 -10.08965 -10.00782 -9.99306 -9.99054 -9.97657 -9.96005 -9.94125 -9.94050 -9.93779 -9.93239 -9.93185 -9.93185 -9.93101 -9.90298 -9.21179 -7.03730 -7.02403 -7.02354 -1.10429 -1.05107 -0.97853 -0.94737 -0.91080 -0.82920 -0.82107 -0.78355 -0.75133 -0.73016 -0.71461 -0.69322 -0.66601 -0.64830 -0.61425 -0.58704 -0.57669 -0.56166 -0.54281 -0.52360 -0.50840 -0.48854 -0.46973 -0.46542 -0.45915 -0.45123 -0.44112 -0.43151 -0.42311 -0.41903 -0.41687 -0.40417 -0.40021 -0.39420 -0.38932 -0.38148 -0.36511 -0.36058 -0.35507 -0.34250 -0.34077 -0.33388 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0.96523 0.99461 0.99830 1.01441 1.04086 1.07696 1.08913 1.10133 1.12434 1.13856 1.15706 1.16808 1.20313 1.22696 1.24526 1.26741 1.31262 1.36172 1.38630 1.40937 1.43086 1.50172 1.57718 1.68997 1.71183 1.75161 5.84951 5.88500 5.90196 8.82021 22.23272 22.27281 22.36123 22.50911 22.51315 22.54920 22.55257 22.61796 22.62398 22.62984 22.64205 22.68974 22.74485 22.75707 31.34933 31.46590 41.45775 41.48984 41.50661 41.56016 217.72480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73286 -18.84729 -18.79513 -18.79369 -18.78882 -14.20766 -14.07828 -10.08965 -10.00782 -9.99306 -9.99054 -9.97657 -9.96005 -9.94125 -9.94050 -9.93779 -9.93239 -9.93185 -9.93185 -9.93101 -9.90298 -9.21179 -7.03730 -7.02403 -7.02354 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0.81778 0.85154 0.08415 0.17176 0.14750 1.17450 0.81428 0.79864 0.15521 0.82963 0.81204 0.82715 0.12259 0.11946 0.10001 1.17439 0.81410 0.75583 0.51666 0.91377 0.83054 0.87167 0.05369 0.15528 0.12744 1.17441 0.81413 0.75599 0.53449 0.90884 0.82600 0.87075 -0.03933 0.20164 0.17305 1.17440 0.81418 0.75551 0.52903 0.94199 0.81731 0.84806 0.12619 0.14877 0.08313 0.50533 0.18327 0.50554 0.20207 0.51014 0.22162 0.51284 0.26548 0.50368 0.24155 0.50364 0.24141 0.47875 0.17654 0.50585 0.19144 0.51078 0.23019 0.51427 0.24884 0.51401 0.24580 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.059192 -0.329772 -0.249865 -0.217693 -0.207215 -0.442198 0.022004 0.417345 0.200965 -0.476460 0.389015 -0.340943 -0.408397 -0.773941 0.591187 -0.359918 -0.316471 0.246485 -0.213369 -0.219956 -0.238583 0.311399 0.292398 0.268247 0.221682 0.254768 0.254955 0.344706 0.302707 0.259032 0.236884 0.240193 0.00000 2.71243384e+00 -2.48215930e-01 3.31734200e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8943 -0.6309 0.0843 6.9236 -150.5300 -127.0508 -124.7866 0.9815 1.2703 -4.7788 -16.4075 7.0717 9.3359 0.9815 1.2703 -4.7788 424.9729 -44.7318 53.0739 -30.5510 -85.8119 49.5776 -32.9382 -15.6793 19.8334 -14.6519 -14290.7834 -773.5295 -1095.1621 368.3481 320.9634 292.4549 345.7968 305.7156 331.6829 -2335.4076 -2361.2401 -280.5744 68.4117 125.8802 60.9558 0 -1409.2263478 3.558E-9 2.408E-5 -12.1985815,5.2576049,6.9409766,0.7296886,0.9444024,-3.5529109 C01 [X(C14H11Cl1N2O4)] 2.7124338 -0.2482159 0.0331734 @ -0.000001665 -0.000017103 0.000012401 -0.000018116 -0.000020969 0.000015351 -0.000049239 -0.000012077 0.000048285 0.000007069 0.000032734 -0.000027352 -0.000033831 -0.000020849 0.000024149 0.000036142 0.000005494 0.000003640 -0.000030990 -0.000000970 -0.000005829 -0.000031263 -0.000005910 0.000009776 0.000129723 0.000011873 -0.000013520 0.000034049 0.000010913 -0.000035152 0.000001586 0.000020023 -0.000006938 -0.000046329 -0.000025486 0.000022115 0.000002726 -0.000008731 0.000011222 0.000001458 -0.000001581 0.000022658 0.000026163 -0.000024345 0.000032088 0.000006234 0.000029198 -0.000041303 0.000021619 0.000006848 -0.000009339 -0.000046169 0.000017025 -0.000072726 -0.000017650 -0.000032183 0.000037822 0.000009647 0.000006412 -0.000006035 -0.000011353 0.000009042 -0.000010568 0.000009014 -0.000005837 0.000015125 -0.000004648 0.000005398 -0.000009669 -0.000002280 -0.000004491 -0.000002480 0.000001842 0.000007803 0.000007893 0.000004220 -0.000000872 -0.000005003 0.000014051 0.000002249 0.000001930 -0.000009811 0.000004139 -0.000008395 0.000003946 0.000003594 -0.000000294 -0.000001278 0.000001990 -0.000008274 -0.000000177 0.000003906 0.000000388 -0.000004689 0.000002764 -0.000001966 295.6137999999998 AuxInfo=1/0/N:14,21,20,19,17,13,12,10,8,11,16,15,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000295182 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6137999999998 0 1 AuxInfo=1/0/N:14,21,20,19,17,13,12,10,8,11,16,15,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-870.inp" -scrdir="/scratch/" chk=000295182-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000032 0.034979 0.008550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.580222e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1615.5325151355 240 560 240 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.6137999999998 AuxInfo=1/0/N:14,21,20,19,17,13,12,10,8,11,16,15,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697763 0.000000 5.363735 2.389259 0.000000 10.671312 6.307960 7.665469 0.000000 11.158233 6.488599 7.133724 2.273128 0.000000 3.010892 2.235884 2.368871 8.542380 8.593699 0.000000 10.254993 5.680747 6.716839 1.294782 1.293355 7.873816 0.000000 8.489336 3.795586 4.265687 3.696670 2.878987 5.777813 2.550274 0.000000 8.814732 4.205278 5.304033 2.381233 2.395249 6.392242 1.481761 1.428090 0.000000 7.157435 2.515313 2.902602 4.809318 4.292095 4.375375 3.815142 1.419944 2.429228 0.000000 6.087585 1.414393 2.973698 4.967572 5.078519 3.603603 4.275285 2.464189 2.796035 1.412559 0.000000 7.966564 3.657764 5.345018 2.709907 3.639317 5.889606 2.457603 2.486798 1.418617 2.821359 2.422605 0.000000 6.569783 2.361837 4.358790 4.107895 4.830470 4.560374 3.758492 2.874836 2.442794 2.463720 1.415690 1.398358 0.000000 9.639683 5.026851 4.865761 4.391505 2.738784 6.769858 3.099859 1.516142 2.616116 2.511575 3.826228 3.909209 4.389151 0.000000 2.813809 3.623184 3.016985 9.908057 9.825820 1.416081 9.183018 6.965343 7.703410 5.545607 4.944742 7.280406 5.967764 7.801915 0.000000 1.836119 4.631081 4.419339 10.924607 11.033800 2.440422 10.302424 8.209088 8.822109 6.798774 6.027305 8.238681 6.867946 9.136703 1.421402 0.000000 4.128048 4.406869 2.949584 10.465416 10.077323 2.500261 9.601041 7.202467 8.152131 5.812079 5.544401 7.961487 6.753051 7.783732 1.421432 2.434104 0.000000 4.355283 1.430011 1.250176 7.475637 7.323617 1.378806 6.694968 4.470069 5.219974 3.052793 2.519671 4.928106 3.727335 5.399460 2.503201 3.754028 3.036263 0.000000 2.793892 5.972995 5.431390 12.279838 12.292616 3.745296 11.614826 9.438110 10.133092 8.018886 7.348563 9.607245 8.246884 10.264365 2.475445 1.402773 2.837754 4.970007 0.000000 4.627988 5.795385 4.307163 11.873031 11.439585 3.773043 10.995993 8.572620 9.553224 7.195662 6.953730 9.369545 8.149731 9.075456 2.453438 2.791892 1.409825 4.442332 2.442824 0.000000 4.113796 6.466417 5.384464 12.718148 12.479346 4.266695 11.932753 9.600367 10.463490 8.192134 7.751486 10.118449 8.817899 10.236876 2.851964 2.427491 2.457461 5.248381 1.414040 1.413024 0.000000 7.104810 2.786562 2.197329 5.795341 4.983117 4.151496 4.712536 2.172610 3.422951 1.090206 2.171125 3.911430 3.445904 2.684351 5.120794 6.470400 5.141061 2.772868 7.580268 6.474508 7.581659 0.000000 8.546551 4.536721 6.386818 2.307066 3.902034 6.731099 2.611815 3.459725 2.164067 3.913174 3.426062 1.092344 2.175830 4.777712 8.141323 9.001931 8.914158 5.879900 10.391332 10.315554 10.992363 5.003350 0.000000 6.016912 2.535014 4.838573 4.757223 5.790831 4.482968 4.636946 3.967490 3.444318 3.446399 2.173829 2.179789 1.092915 5.481116 5.891935 6.591854 6.868585 3.963164 7.993439 8.222484 8.724850 4.336721 2.537992 0.000000 9.364454 4.949457 4.272382 5.457423 3.830489 6.398993 4.174024 2.157651 3.498089 2.559521 3.971699 4.642776 4.839460 1.102458 7.282078 8.665864 7.089884 5.023272 9.701429 8.316535 9.545291 2.260128 5.608460 5.901083 0.000000 10.325372 5.720420 5.601462 4.338609 2.499873 7.484579 3.090887 2.178755 2.951907 3.261548 4.494523 4.288889 4.921970 1.103486 8.516539 9.843554 8.489533 6.127824 10.968440 9.766450 10.933626 3.468368 5.041442 5.998891 1.796758 0.000000 10.322940 5.716924 5.599756 4.350040 2.505345 7.481794 3.099350 2.178835 2.956189 3.258185 4.492284 4.292076 4.922309 1.103595 8.514659 9.841731 8.488536 6.125234 10.967323 9.766189 10.933207 3.462916 5.046324 5.999331 1.796682 1.756242 0.000000 2.452942 2.259099 3.226996 8.422194 8.744418 1.025634 7.897491 6.040225 6.434658 4.704976 3.665957 5.717313 4.328577 7.193088 2.088613 2.579686 3.391633 2.049016 3.980692 4.541986 4.786157 4.704873 6.435660 4.012822 6.961828 7.887783 7.884521 0.000000 4.983263 4.168971 2.225519 9.888322 9.308611 2.739367 8.938540 6.462242 7.529503 5.123462 5.098297 7.511479 6.415497 6.897317 2.169733 3.422780 1.091798 2.739082 3.929524 2.183769 3.450482 4.327198 8.522428 6.701746 6.134056 7.597459 7.596492 3.749891 0.000000 2.903559 6.787201 6.460155 13.062702 13.198988 4.606330 12.464234 10.368277 10.984823 8.954601 8.189085 10.365581 8.982398 11.257284 3.457983 2.166074 3.931198 5.903492 1.093587 3.442365 2.189195 8.578084 11.087287 8.623057 10.732101 11.958199 11.957106 4.656151 5.022917 0.000000 5.722778 6.522239 4.729333 12.391830 11.770506 4.658817 11.437659 8.945689 10.033332 7.623523 7.565953 9.987160 8.839236 9.276798 3.438826 3.886673 2.163800 5.113778 3.436210 1.094796 2.177314 6.790365 10.977312 9.014230 8.424982 9.945554 9.945908 5.507529 2.504057 4.352156 0.000000 4.968341 7.559141 6.399323 13.801163 13.519547 5.360747 12.999911 10.641723 11.534753 9.240627 8.836315 11.209367 9.911753 11.224261 3.946184 3.419235 3.450255 6.327091 2.174457 2.185519 1.094221 8.591060 12.086386 9.814508 10.491148 11.913075 11.913065 5.859700 4.358314 2.520332 2.519889 0.000000 C14H11ClN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.6137999999998 AuxInfo=1/0/N:14,21,20,19,17,13,12,10,8,11,16,15,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8122696 0.0959505 0.0858594 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59813 LenC2= 9207 LenP2D= 29190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.42D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1408.68306929411 -1408.42317616843 0.259893125678 -1409.02444332774 -0.601267159306 -1409.03869782790 -0.014254500166 -1409.17619917888 -0.137501350973 -1409.21979398925 -0.043594810374 -1409.22002746150 -0.000233472252 -1409.22554385324 -0.005516391737 -1409.22607831505 -0.000534461811 -1409.22612516485 -0.000046849796 -1409.22628703638 -0.000161871536 -1409.22628561463 0.000001421753 -1409.22628742643 -0.000001811793 -1409.22628725269 0.000000173733 -1409.22628748994 -0.000000237247 -1409.22628759950 -0.000000109566 -1409.22628760238 -0.000000002879 -1409.22628760248 -0.000000000098 -1409.22628760252 -0.000000000042 -1409.22628760 19 1.403575864801e+03 -6.540013278167e+03 2.111678610627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 9.21D+02 1.60D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 7.40D+02 1.01D+01. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 2.15D+00 2.25D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 2.34D-03 4.87D-03. 88 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 4.29D-07 6.80D-05. 25 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 3.18D-11 5.77D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 4.48D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 499 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.804 9.855 213.738 -0.005 0.083 75.364 603.766 2.661 518.819 0.159 0.688 112.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2187.300S 2018-04-16T17:29:54.000+02:00 -100.73286 -18.84729 -18.79513 -18.79370 -18.78879 -14.20766 -14.07828 -10.08964 -10.00782 -9.99306 -9.99053 -9.97657 -9.96005 -9.94125 -9.94050 -9.93778 -9.93238 -9.93184 -9.93184 -9.93100 -9.90298 -9.21179 -7.03729 -7.02402 -7.02354 -1.10429 -1.05106 -0.97852 -0.94737 -0.91080 -0.82920 -0.82107 -0.78355 -0.75133 -0.73016 -0.71461 -0.69322 -0.66601 -0.64830 -0.61425 -0.58704 -0.57669 -0.56165 -0.54281 -0.52360 -0.50840 -0.48854 -0.46972 -0.46543 -0.45914 -0.45122 -0.44112 -0.43151 -0.42311 -0.41903 -0.41687 -0.40416 -0.40021 -0.39420 -0.38932 -0.38148 -0.36510 -0.36058 -0.35507 -0.34250 -0.34077 -0.33388 -0.32032 -0.31242 -0.30470 -0.30127 -0.26369 -0.26352 -0.25366 -0.25193 -0.24801 -0.24432 -0.23151 -0.22360 -0.13378 -0.07873 -0.06620 -0.06490 -0.04680 -0.04597 -0.02114 0.02995 0.05661 0.06272 0.07475 0.07893 0.09428 0.09737 0.10050 0.11555 0.12037 0.12381 0.13267 0.14289 0.14585 0.15077 0.15436 0.17048 0.17078 0.18155 0.18493 0.18893 0.19988 0.21514 0.21844 0.22577 0.23394 0.23856 0.23990 0.25003 0.25801 0.26182 0.27149 0.27253 0.28804 0.29378 0.30458 0.31334 0.31548 0.32561 0.32860 0.33490 0.33875 0.34160 0.34924 0.35220 0.35336 0.35543 0.35784 0.37100 0.37499 0.38132 0.38226 0.38342 0.38762 0.39852 0.40224 0.41115 0.42533 0.43135 0.44227 0.46315 0.47432 0.47622 0.47994 0.49353 0.51027 0.51344 0.52806 0.54899 0.55650 0.55753 0.57290 0.57918 0.58671 0.59305 0.59578 0.60970 0.62697 0.64876 0.66274 0.66557 0.66848 0.67884 0.70074 0.71269 0.71699 0.71848 0.74407 0.74688 0.77311 0.78637 0.79610 0.82722 0.85463 0.87014 0.87553 0.89046 0.90442 0.90633 0.91210 0.91572 0.92494 0.94984 0.96526 0.99460 0.99828 1.01436 1.04089 1.07696 1.08913 1.10133 1.12433 1.13859 1.15706 1.16808 1.20314 1.22696 1.24527 1.26743 1.31264 1.36173 1.38630 1.40937 1.43086 1.50174 1.57719 1.68998 1.71183 1.75159 5.84949 5.88501 5.90197 8.82021 22.23273 22.27282 22.36124 22.50912 22.51315 22.54920 22.55258 22.61796 22.62398 22.62984 22.64205 22.68975 22.74485 22.75707 31.34933 31.46589 41.45774 41.48985 41.50663 41.56015 217.72480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.059265 -0.329846 -0.250014 -0.217681 -0.207191 -0.442149 0.021978 0.417403 0.200951 -0.476668 0.389139 -0.340978 -0.408354 -0.774008 0.591263 -0.359764 -0.316417 0.246711 -0.213447 -0.220034 -0.238577 0.311364 0.292406 0.268256 0.221687 0.254800 0.254977 0.344693 0.302640 0.259044 0.236899 0.240185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O N N C C C C C C C C C C C C C C -0.059265 -0.329846 -0.250014 -0.217681 -0.207191 -0.097456 0.021978 0.417403 0.200951 -0.165304 0.389139 -0.048572 -0.140098 -0.042545 0.591263 -0.359764 -0.013777 0.246711 0.045598 0.016865 0.001608 0.00000 2.71505589e+00 2.17149248e-01 3.44023651e-03 3.55803612e+02 9.85461039e+00 2.13737975e+02 -4.80290872e-03 8.28138212e-02 7.53637489e+01 -5.3615 -4.0151 -0.0022 -0.0016 -0.0010 1.5519 12.7010 20.6215 23.1927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5197 20.5603 23.1587 48.6206 59.7961 79.1820 120.1002 123.4655 162.4332 179.7107 200.4856 235.5182 236.4972 268.6994 279.5087 308.5813 308.7508 361.8130 383.6724 406.2445 423.5164 438.9435 443.2984 506.1922 537.5601 554.8068 561.9374 566.3552 635.4285 665.3108 666.5913 673.5633 693.7017 709.8566 727.7123 738.9498 748.8433 763.6841 768.7010 842.9867 847.1598 871.2010 906.6738 910.1196 950.7525 973.4102 985.9346 992.7937 1010.0925 1023.1435 1042.2445 1042.9851 1059.5325 1123.6510 1137.8756 1151.2983 1159.6798 1175.2728 1204.4900 1227.7345 1245.4155 1279.8112 1308.7552 1349.9384 1374.0591 1382.6325 1405.1011 1419.1500 1430.4458 1454.8089 1455.2608 1466.2057 1474.8755 1515.1228 1579.3228 1584.9404 1605.5913 1616.0768 1687.1169 2998.3521 3082.4614 3101.9512 3146.0778 3161.8018 3172.8130 3178.3341 3191.0452 3192.9060 3203.7395 3491.8207 6.2037 8.7728 6.7768 8.1293 11.1463 5.5930 6.3565 10.4473 5.4460 7.7480 2.9633 1.1387 9.6551 7.6235 4.8801 7.1182 5.4214 10.0058 5.1787 8.0674 7.8849 3.3410 3.1174 5.5282 3.6108 5.7282 3.9240 7.2436 7.2651 4.6277 3.9433 7.3815 7.6626 3.0022 5.0016 1.5819 7.6179 1.2755 9.5206 1.4273 5.7083 1.3514 6.9999 1.3487 1.3590 3.4993 1.3241 1.3171 4.7549 1.9407 1.9865 1.5426 4.5123 2.0076 1.7804 2.1409 1.6910 1.0705 8.7653 3.4228 1.6383 1.5793 1.7328 6.0263 7.5515 3.2472 1.8971 2.4728 2.4934 2.2162 1.0458 1.9867 1.4324 2.4720 5.6884 7.2511 6.6103 6.3122 9.6623 1.0364 1.0959 1.1017 1.0867 1.0919 1.0894 1.0978 1.0962 1.0966 1.0925 1.0761 0.0006 0.0022 0.0021 0.0113 0.0235 0.0207 0.0540 0.0938 0.0847 0.1474 0.0702 0.0372 0.3182 0.3243 0.2246 0.3994 0.3045 0.7717 0.4491 0.7844 0.8333 0.3793 0.3609 0.8346 0.6148 1.0388 0.7300 1.3689 1.7283 1.2069 1.0324 1.9731 2.1725 0.8913 1.5605 0.5089 2.5169 0.4383 3.3146 0.5976 2.4137 0.6043 3.3903 0.6582 0.7238 1.9535 0.7583 0.7649 2.8583 1.1970 1.2714 0.9887 2.9846 1.4934 1.3581 1.6720 1.3399 0.8712 7.4924 3.0397 1.4972 1.5241 1.7487 6.4704 8.4003 3.6575 2.2068 2.9343 3.0060 2.7635 1.3049 2.5163 1.8358 3.3434 8.3595 10.7321 10.0402 9.7131 16.2040 5.4899 6.1348 6.2458 6.3372 6.4314 6.4613 6.5341 6.5765 6.5867 6.6068 7.7302 0.1099 0.0200 0.1365 0.1958 6.9025 0.0580 2.2797 4.0877 0.6155 2.3698 0.9189 0.3431 1.9798 5.4140 4.9149 0.5365 0.6272 11.1257 0.8927 3.3314 2.2396 8.3624 7.1626 0.0618 4.5250 1.6308 0.0195 5.2636 5.6524 7.4522 3.6871 28.1051 11.2642 25.9437 6.1040 30.8404 7.2646 146.0908 29.0773 39.0478 16.9066 3.4727 60.9545 25.8682 5.5792 297.9046 0.4205 1.6714 46.7937 72.1456 0.2729 12.2403 58.4081 455.7693 251.2613 540.7782 7.3367 1.3772 478.6476 51.9484 26.8390 94.9992 6.1823 97.7226 128.8338 50.6844 32.7835 45.3063 139.2044 36.0520 13.2517 49.0287 150.6254 612.8915 38.6816 15.7750 213.9011 40.3029 250.6485 8.4466 6.4114 21.0799 2.7507 9.5011 0.8111 7.1281 9.4923 4.8479 4.6119 84.7072 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 -0.21 0.00 0.00 0.19 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.17 0.00 0.00 0.28 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 0.19 0.00 0.00 -0.26 0.00 0.00 -0.28 0.00 0.00 0.33 -0.03 0.09 0.32 0.03 -0.09 0.32 0.00 0.00 0.04 0.00 0.00 -0.21 0.00 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.48 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 0.03 0.00 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